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Generation of Trial Wave Function |
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Written by Dominik Domin
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Sunday, 20 March 2005 |
In this section the bare basics for generation of input files for Zori
will be presented. The Philosophy of the Input File Structure will be
left in a future section.
As was mentioned before, the type of trial function that can currently
be read by Zori is a Determinant multiplied by a Correlation
Function. The determinant can be from a Hartree-Fock or
from a Density Functional Theory calculation. Pseudo-potentials are currently not implemented in Zori (version 1.0).
The example files discussed in the following text can be obtained from the DOWNLOADS section of this web site.
Wave function Generation.
Currently Zori includes converters for the output from the GAMESS(US) and ADF software packages.
Example of how to generate Zori input files from a GAMESS(US) single point Hartree-Fock calculation.
- Run a single point GAMESS calculation on the atom or molecule
of interest. Do not forget to localize the orbitals using a
localization scheme otherwise gamess2xml will fail to convert your output into Zori input. See for example the HNO input file.
- If your path settings are correctly set to include the gamess2xml.py
script you can convert the GAMESS .dat and .out files to Zori input
as follows:
gamess2xml.py hno.dat hno.out > hno-orbitals.xml
- Currently gamess2xml.py generates a file called psi-coord which contains the occupations. Make sure to double check these are correct.
- Currently one needs to edit psi-coord so that it looks like the following hno-psi.xml (this will be fixed shortly).
Example of how to generate Zori input files from a ADF single point LSDA calculation.
- Run a single point ADF calculation on the atom or molecule
of interest. Convert the t21 file into an orbitals files using dmpkf
$ADFBIN/dmpkf hno.t21 > hno-Orbitals-t21.txt
- If your path settings are correctly set to include the adf2xml.py
script you can convert the ADF output files to Zori input
as follows:
adf2xml.py hno-adf.output hno-Orbitals-t21.txt hno-orb.xml hno-psi.xml
- Edit the correlation function part of the wave function file to your hearts desire (hno-psi.xml)
Additional Steps.
Generate walkers, run a short VMC to equilibrate walkers, optimize
wave function, walk a little bit more with VMC and re-optimize again and repeat until satisfied with the quality of the trial wave function.
The next few pages will guide you thru the creation of walkers, running of a VMC and optimization of correlation function using ZOPT. |
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Last Updated ( Wednesday, 23 March 2005 )
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